N-[3-(5-methyltetrazol-1-yl)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

C22H23N7O2S2 — CID 55681274

About N-[3-(5-methyltetrazol-1-yl)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

N-[3-(5-methyltetrazol-1-yl)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 55681274) has the molecular formula C22H23N7O2S2 and a molecular weight of 481.61 g/mol. Its IUPAC name is N-[3-(5-methyltetrazol-1-yl)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[3-(5-methyltetrazol-1-yl)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• PubChem CID: 55681274
• Molecular Formula: C22H23N7O2S2
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.14
• IUPAC Name: N-[3-(5-methyltetrazol-1-yl)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• SMILES: Cc1nnnn1-c1cccc(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1
• InChI: InChI=1S/C22H23N7O2S2/c1-13-26-27-28-29(13)15-6-4-5-14(11-15)23-19(30)9-10-32-12-18-24-21(31)20-16-7-2-3-8-17(16)33-22(20)25-18/h4-6,11H,2-3,7-10,12H2,1H3,(H,23,30)(H,24,25,31)
• InChIKey: UVZKKCVEPCGFNZ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.61
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methyltetrazol-1-yl)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The IUPAC name of N-[3-(5-methyltetrazol-1-yl)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 55681274) is N-[3-(5-methyltetrazol-1-yl)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

What is the SMILES notation for N-[3-(5-methyltetrazol-1-yl)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The canonical SMILES for N-[3-(5-methyltetrazol-1-yl)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is Cc1nnnn1-c1cccc(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1.

What is the InChIKey of N-[3-(5-methyltetrazol-1-yl)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The InChIKey is UVZKKCVEPCGFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S2/c1-13-26-27-28-29(13)15-6-4-5-14(11-15)23-19(30)9-10-32-12-18-24-21(31)20-16-7-2-3-8-17(16)33-22(20)25-18/h4-6,11H,2-3,7-10,12H2,1H3,(H,23,30)(H,24,25,31).

What are the key properties of N-[3-(5-methyltetrazol-1-yl)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

N-[3-(5-methyltetrazol-1-yl)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 481.61 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-methyltetrazol-1-yl)phenyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 55681274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).